4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

C24H20ClN7 — CID 42808034

About 4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine

4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (PubChem CID 42808034) has the molecular formula C24H20ClN7 and a molecular weight of 441.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

Molecular Properties

• Compound Name: 4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
• PubChem CID: 42808034
• Molecular Formula: C24H20ClN7
• Molecular Weight: 441.93 g/mol
• Exact Mass: 441.15
• IUPAC Name: 4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine
• SMILES: Cc1cccc(-n2nc3nc(NCc4ccccn4)nc(-c4ccc(Cl)cc4)c3c2N)c1
• InChI: InChI=1S/C24H20ClN7/c1-15-5-4-7-19(13-15)32-22(26)20-21(16-8-10-17(25)11-9-16)29-24(30-23(20)31-32)28-14-18-6-2-3-12-27-18/h2-13H,14,26H2,1H3,(H,28,30,31)
• InChIKey: YZBBEGUCMBZTFE-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 94.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.93
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The IUPAC name of 4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine (CID 42808034) is 4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine.

What is the SMILES notation for 4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The canonical SMILES for 4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is Cc1cccc(-n2nc3nc(NCc4ccccn4)nc(-c4ccc(Cl)cc4)c3c2N)c1.

What is the InChIKey of 4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

The InChIKey is YZBBEGUCMBZTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClN7/c1-15-5-4-7-19(13-15)32-22(26)20-21(16-8-10-17(25)11-9-16)29-24(30-23(20)31-32)28-14-18-6-2-3-12-27-18/h2-13H,14,26H2,1H3,(H,28,30,31).

What are the key properties of 4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine?

4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine has a molecular weight of 441.93 g/mol, XLogP of 5.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-chlorophenyl)-2-(3-methylphenyl)-6-N-(pyridin-2-ylmethyl)pyrazolo[3,4-d]pyrimidine-3,6-diamine is sourced from PubChem (CID 42808034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).